2-[4-(4-Chloro-phenoxycarbonylamino)-1,1,3-trioxo-1lambda*6*-isothiazolidin-2-yl]-propionic acid

ID: ALA66962

Chembl Id: CHEMBL66962

PubChem CID: 44307355

Max Phase: Preclinical

Molecular Formula: C13H13ClN2O7S

Molecular Weight: 376.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C(=O)O)N1C(=O)C(NC(=O)Oc2ccc(Cl)cc2)CS1(=O)=O

Standard InChI:  InChI=1S/C13H13ClN2O7S/c1-7(12(18)19)16-11(17)10(6-24(16,21)22)15-13(20)23-9-4-2-8(14)3-5-9/h2-5,7,10H,6H2,1H3,(H,15,20)(H,18,19)

Standard InChI Key:  VOPPAIAGDKQRIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66962

   2-[4-[(4-Chlorophenoxy)carbonylamino]-1,1,3-trioxo-1,2-thiazolidin-2-yl]propanoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 376.77

Molecular Weight (Monoisotopic): 376.0132

AlogP: 0.44

#Rotatable Bonds: 4

Polar Surface Area: 130.08

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.74

CX Basic pKa: ┄

CX LogP: 0.69

CX LogD: -2.81

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.96

References

1. Chen Z, Demuth TP, Wireko FC..  (2001)  Stereoselective synthesis and antibacterial evaluation of 4-amido-isothiazolidinone oxides.,  11  (16): [PMID:11514150] [10.1016/s0960-894x(01)00409-7]

Source

Source(1):

• Scientific Literature